1-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-4-nitroimidazole

C12H12N4O5 — CID 1420827

IUPAC1-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-4-nitroimidazole
SMILESCOc1ccc(Cn2cc([N+](=O)[O-])nc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O5/c1-8-13-12(16(19)20)7-14(8)6-9-3-4-11(21-2)10(5-9)15(17)18/h3-5,7H,6H2,1-2H3
InChIKeyXRGCJRBWDWYZQR-UHFFFAOYSA-N
MW292.25 g/mol
LogP2.06
Rot. Bonds5

About 1-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-4-nitroimidazole

1-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-4-nitroimidazole (PubChem CID 1420827) has the molecular formula C12H12N4O5 and a molecular weight of 292.25 g/mol. Its IUPAC name is 1-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-4-nitroimidazole.

Molecular Properties

Compound Name1-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-4-nitroimidazole
PubChem CID1420827
Molecular FormulaC12H12N4O5
Molecular Weight292.25 g/mol
Exact Mass292.08
IUPAC Name1-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-4-nitroimidazole
SMILESCOc1ccc(Cn2cc([N+](=O)[O-])nc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O5/c1-8-13-12(16(19)20)7-14(8)6-9-3-4-11(21-2)10(5-9)15(17)18/h3-5,7H,6H2,1-2H3
InChIKeyXRGCJRBWDWYZQR-UHFFFAOYSA-N
XLogP2.06
TPSA113.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-4-nitroimidazole?
The IUPAC name of 1-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-4-nitroimidazole (CID 1420827) is 1-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-4-nitroimidazole.
What is the SMILES notation for 1-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-4-nitroimidazole?
The canonical SMILES for 1-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-4-nitroimidazole is COc1ccc(Cn2cc([N+](=O)[O-])nc2C)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-4-nitroimidazole?
The InChIKey is XRGCJRBWDWYZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O5/c1-8-13-12(16(19)20)7-14(8)6-9-3-4-11(21-2)10(5-9)15(17)18/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-4-nitroimidazole?
1-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-4-nitroimidazole has a molecular weight of 292.25 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-4-nitroimidazole is sourced from PubChem (CID 1420827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).